About [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate
[3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 139453971) has the molecular formula C17H26O10S2
and a molecular weight of 454.52 g/mol. Its IUPAC name is [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate |
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| PubChem CID | 139453971 |
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| Molecular Formula | C17H26O10S2 |
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| Molecular Weight | 454.52 g/mol |
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| Exact Mass | 454.10 |
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| IUPAC Name | [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)OCC(O)COC(=O)CCSSCCC(=O)OCC(O)COC=O |
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| InChI | InChI=1S/C17H26O10S2/c1-12(2)17(23)27-10-14(20)9-26-16(22)4-6-29-28-5-3-15(21)25-8-13(19)7-24-11-18/h11,13-14,19-20H,1,3-10H2,2H3 |
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| InChIKey | UCELIRVTQSYIJI-UHFFFAOYSA-N |
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| XLogP | 0.25 |
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| TPSA | 145.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 454.52 |
| LogP ≤ 5 | 0.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate (CID 139453971) is [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COC(=O)CCSSCCC(=O)OCC(O)COC=O.
What is the InChIKey of [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is UCELIRVTQSYIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O10S2/c1-12(2)17(23)27-10-14(20)9-26-16(22)4-6-29-28-5-3-15(21)25-8-13(19)7-24-11-18/h11,13-14,19-20H,1,3-10H2,2H3.
What are the key properties of [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 454.52 g/mol, XLogP of 0.25, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139453971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).